mirror of https://gitlab.com/QEF/q-e.git
86 lines
2.6 KiB
Fortran
86 lines
2.6 KiB
Fortran
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!
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! Copyright (C) 2001-2005 Quantum-ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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PROGRAM magn_main
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!-----------------------------------------------------------------------
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!
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! ... This is the main driver of the magnetic resposne program.
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! ... It controls the initialization routines.
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! ... Features: NMR chemical shifts
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!... EPR g-tensor
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! ... Ported to Espresso by:
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! ... D. Ceresoli, A. P. Seitsonen, U. Gerstamnn and F. Mauri
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! ...
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! ... References (NMR):
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! ... F. Mauri and S. G. Louie Phys. Rev. Lett. 76, 4246 (1996)
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! ... F. Mauri, B. G. Pfrommer, S. G. Louie, Phys. Rev. Lett. 77, 5300 (1996)
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! ... T. Gregor, F. Mauri, and R. Car, J. Chem. Phys. 111, 1815 (1999)
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! ... C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001)
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! ... C. J. Pickard and F. Mauri, Phys. Rev. Lett. 91, 196401 (2003)
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! ...
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! ... References (g-tensor):
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! ... C. J. Pickard and F. Mauri, Phys. Rev. Lett. 88, 086403 (2002)
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! ...
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout, ionode, ionode_id
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USE wvfct, ONLY : gamma_only
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USE io_files, ONLY : prefix, tmp_dir, nd_nmbr
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USE klist, ONLY : nks
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USE mp, ONLY : mp_bcast
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USE cell_base, ONLY : tpiba
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USE nmr_module
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USE global_version, ONLY : version_number
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!------------------------------------------------------------------------
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IMPLICIT NONE
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CHARACTER (LEN=9) :: code = 'MAGN'
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!------------------------------------------------------------------------
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CALL init_clocks( .TRUE. )
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CALL start_clock( 'MAGN' )
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! ... and begin with the initialization part
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CALL startup( nd_nmbr, code, version_number )
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CALL nmr_readin()
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! read ground state wavefunctions
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call read_file
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call openfil
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if (gamma_only) call errore('MAGN_main', 'gamma_only == .true.', 1)
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CALL nmr_allocate()
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CALL nmr_setup()
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CALL nmr_summary()
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CALL nmr_openfil()
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CALL print_clock( 'MAGN' )
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! convert q_nmr in units of tpiba
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q_nmr = q_nmr / tpiba
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! calculation
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select case(trim(job))
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case('nmr')
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call suscept_crystal
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case('g_tensor')
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call g_tensor_crystal
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case('f-sum')
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call test_f_sum_rule
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case default
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call errore('magn_main', 'wrong or undefined job in input', 1)
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end select
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! print timings and stop the code
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CALL print_clock_nmr()
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CALL stop_code( .TRUE. )
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STOP
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END PROGRAM magn_main
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